1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one

C12H17N3O4S — CID 62056952

IUPAC1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCOc1ccc(N)cc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H17N3O4S/c1-19-10-3-2-9(13)8-11(10)20(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyYHNKDVBLNUJYJH-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.21
Rot. Bonds3

About 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one

1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 62056952) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID62056952
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCOc1ccc(N)cc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H17N3O4S/c1-19-10-3-2-9(13)8-11(10)20(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyYHNKDVBLNUJYJH-UHFFFAOYSA-N
XLogP-0.21
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 110727945
4-(4-amino-2-methoxyphenyl)sulfonylpiperazin-2-one
CID 43257198
3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 61140630
(3S,4R)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 107213240
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
4-(5-amino-2-bromophenyl)sulfonylpiperazin-2-one
CID 65202086
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
CID 2052121
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 103171468
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 151664784

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one (CID 62056952) is 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one is COc1ccc(N)cc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is YHNKDVBLNUJYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-19-10-3-2-9(13)8-11(10)20(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7,13H2,1H3,(H,14,16).
What are the key properties of 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one?
1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 299.35 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 62056952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).